![CAS 1798786-48-7 1-(2,4,6-Trimethylphenyl)-3-[(2S)-4-methylpentanoic acid]imidazolium chloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1798786-48-7.gif)
CAS RN: 1798786-48-7
1-(2,4,6-Trimethylphenyl)-3-[(2S)-4-methylpentanoic acid]imidazolium chloride
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260216 | 250mg | Out of stock | Inquiry |
- Product code: starshine_CAS1798786-48-7
- Purity/Analytical Methods: >99.0%
1798786-48-7 / (2S)-4-methyl-2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]pentanoic acid chloride
Basic Information
CAS
1798786-48-7
Multi CAS
No
Molecular Formula
C18H25ClN2O2
Molecular Weight
336.900000
Exact Mass
336.160456
SMILES
CC1=CC(=C(C(=C1)C)N2C=C[N+](=C2)[C@@H](CC(C)C)C(=O)O)C.[Cl-]
InChI
InChI=1S/C18H24N2O2.ClH/c1-12(2)8-16(18(21)22)19-6-7-20(11-19)17-14(4)9-13(3)10-15(17)5;/h6-7,9-12,16H,8H2,1-5H3;1H/t16-;/m0./s1
InChIKey
TULITKASNZDSFD-NTISSMGPSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
86.3
TPSA
46.11
LogP / Solubility
WLOGP
0.37
MLOGP
0.34
XLogP3
0.37
Consensus LogP
0.36
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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